5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine

C20H32IN3 — CID 170613883

IUPAC5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(C2CCN(C3CCC(C(C)I)CC3)CC2)cn1
InChIInChI=1S/C20H32IN3/c1-14(2)20-22-12-18(13-23-20)17-8-10-24(11-9-17)19-6-4-16(5-7-19)15(3)21/h12-17,19H,4-11H2,1-3H3
InChIKeyNPMXNTGFTMTPCQ-UHFFFAOYSA-N
MW441.40 g/mol
LogP5.16
Rot. Bonds4

About 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine

5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine (PubChem CID 170613883) has the molecular formula C20H32IN3 and a molecular weight of 441.40 g/mol. Its IUPAC name is 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine.

Molecular Properties

Compound Name5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine
PubChem CID170613883
Molecular FormulaC20H32IN3
Molecular Weight441.40 g/mol
Exact Mass441.16
IUPAC Name5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine
SMILESCC(C)c1ncc(C2CCN(C3CCC(C(C)I)CC3)CC2)cn1
InChIInChI=1S/C20H32IN3/c1-14(2)20-22-12-18(13-23-20)17-8-10-24(11-9-17)19-6-4-16(5-7-19)15(3)21/h12-17,19H,4-11H2,1-3H3
InChIKeyNPMXNTGFTMTPCQ-UHFFFAOYSA-N
XLogP5.16
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.40
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-(1-cyclohexylpiperidin-4-yl)-2-propan-2-ylpyrimidine;propan-2-ol
CID 166459295
1-[7-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]spiro[3.5]nonan-2-yl]ethanone
CID 166458469
3-methyl-8-[5-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 167109955
2-methylpropanal;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
CID 166458947
phosphanylformaldehyde;2-propan-2-yl-5-(1-spiro[3.3]heptan-2-ylpiperidin-4-yl)pyrimidine
CID 170613481
4-phenyl-1-(4-propan-2-ylcyclohexyl)piperidine
CID 142115785
1-[2-[4-(2-propan-2-ylpyrimidin-5-yl)piperidin-1-yl]-7-azaspiro[3.5]nonan-7-yl]propan-1-one
CID 166458532
5-(4-cyclohexylpiperazin-1-yl)-2-propan-2-ylpyrimidine;propan-2-ol
CID 166459574
5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086332
5-ethyl-2-[1-[1-(4-propan-2-yloxycyclohexyl)piperidin-4-yl]piperidin-4-yl]pyrimidine
CID 167284688
5-cyclohexyl-2-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 155741054
4-fluoro-1-(4-propan-2-ylcyclohexyl)piperidine
CID 58386347

Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine?
The IUPAC name of 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine (CID 170613883) is 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine.
What is the SMILES notation for 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine?
The canonical SMILES for 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine is CC(C)c1ncc(C2CCN(C3CCC(C(C)I)CC3)CC2)cn1.
What is the InChIKey of 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine?
The InChIKey is NPMXNTGFTMTPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32IN3/c1-14(2)20-22-12-18(13-23-20)17-8-10-24(11-9-17)19-6-4-16(5-7-19)15(3)21/h12-17,19H,4-11H2,1-3H3.
What are the key properties of 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine?
5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine has a molecular weight of 441.40 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-(1-iodoethyl)cyclohexyl]piperidin-4-yl]-2-propan-2-ylpyrimidine is sourced from PubChem (CID 170613883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).